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AAA-H_cc_027_OptFreq.inpDownload
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dc.contributor.authorHaack, Alexander-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-06-19T11:15:47Z-
dc.date.available2023-06-19T11:15:47Z-
dc.date.created2023-06-19T13:15:45.549+02:00-
dc.date.issued2023-06-19T13:15:45.549+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/304301-
dc.descriptionOptFreq-
dc.publisherUniversity of Waterloo-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-253-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectConformation analysis-
dc.subjectMass spectrometry-
dc.subjectPeptides-
dc.title/AAA AAA-H_cc_027_OptFreq-
dc.typedataset-
dc.date.updated2023-06-19T11:15:47Z-
cml.program.nameOrcaen
cml.program.version5.0.2en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge1en
cml.energy.value-819.32828927en
cml.energy.unitsEhen
cml.formula.genericC9H18N3O4en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Tripeptides_MassSpec - DOI: 10.19061/iochem-bd-6-253



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/304301

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